ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

C18H22ClNO3 — CID 171230805

IUPACethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14;/h3-11,17H,2,12-13,19H2,1H3;1H/t17-;/m0./s1
InChIKeyOPVNUYQSEZRZQP-LMOVPXPDSA-N
MW335.83 g/mol
LogP3.64
Rot. Bonds7

About ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (PubChem CID 171230805) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
PubChem CID171230805
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Nameethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14;/h3-11,17H,2,12-13,19H2,1H3;1H/t17-;/m0./s1
InChIKeyOPVNUYQSEZRZQP-LMOVPXPDSA-N
XLogP3.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
ethyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171214311
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 171230798
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
CID 171201574
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
(1R)-1-(4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171211172

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (CID 171230805) is ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The InChIKey is OPVNUYQSEZRZQP-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H21NO3.ClH/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14;/h3-11,17H,2,12-13,19H2,1H3;1H/t17-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171230805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).